化学百科 / Flavoring Agents / Food Additives / Pharmaceutical Intermediates

コハク酸モノメチル

CAS：77341-67-4
MW:256.34
MF：C14H24O4

Monomethyl succinate, with the chemical formula C5H8O4 and CAS registry number 77341-67-4, is a compound known for its applications in various industries. This colorless liquid, also referred to as methyl butanedioate, is characterized by its ester functional group. It is commonly used as a solvent, flavoring agent, and intermediate in the production of pharmaceuticals and polymers. Monomethyl succinate is also used in the synthesis of fragrances and as a component in cosmetic products. It has a molecular weight of 132.11 g/mol and a boiling point of 196-198°C. Monomethyl succinate is considered to be relatively safe for use, with no known significant health hazards associated with its handling and use. However, as with any chemical compound, proper safety precautions should be followed when working with Monomethyl succinate.

詳細を表示+

Email Tweet Share

名前と識別子
性質
MSDS情報
計算化学データ
実際の製品情報

1. 名前と識別子

1.1 商品名: コハク酸モノメチル

1.2 同義語: 4-（（（1R、2S、5R）-2-イソプロピル-5-メチルシクロヘキシル）オキシ）-4-オキソブタン酸;モノメンチルサクシネート;ブタン二酸モノ-（5-メチル-2-イソプロピル-シクロヘキシル）エステル;モノメチルコハク酸塩

1.3 CAS No.: 77341-67-4

1.4 CID: 11219061

1.5 EINECS番号: 426-890-4

1.6 分子式: C5H8O4

1.7 Inchi: InChI=1S/C14H24O4/c1-9(2)11-5-4-10(3)8-12(11)18-14(17)7-6-13(15)16/h9-12H,4-8H2,1-3H3,(H,15,16)/t10-,11+,12-/m1/s1

1.8 InchiKey: BLILOGGUTRWFNI-GRYCIOLGSA-N

1.9 標準的な SMILES: CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CCC(O)=O

1.10 異性体 SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)CCC(=O)O)C(C)C

2. 性質

2.1 融点: 62.0から66.0°C

2.2 pKa: 4.42±0.17(Predicted)

3. MSDS情報

2.Hazard identification

2.1 Classification of the substance or mixture

Serious eye damage, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H318 Causes serious eye damage
Precautionary statement(s)
Prevention	P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P310 Immediately call a POISON CENTER/doctor/…
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

すべてを表示

4. 合成路線

77341-67-4Total: 2 合成路線

108-30-5 310 しいれ業者

2216-51-5 323 しいれ業者

77341-67-4 29 しいれ業者

34212-59-4 8 しいれ業者

110-15-6 501 しいれ業者

2216-51-5 323 しいれ業者

77341-67-4 29 しいれ業者

34212-59-4 8 しいれ業者

5. 前駆体と製品

上位製品:

110-15-6

2216-51-5

108-30-5

下流製品:

500-00-5

89-78-1

108-30-5

6. 計算化学データ

Molecular Weight：256.34g/mol
Molecular Formula：C₁₄H₂₄O₄
Compound Is Canonicalized：True
Exact Mass：3
XLogP3-AA：256.16745924
Monoisotopic Mass：256.16745924
Complexity：298
Rotatable Bond Count：6
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：4
Topological Polar Surface Area：63.6
Heavy Atom Count：：18
Defined Atom Stereocenter Count：3
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAADRSggAICCAAABgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACQAAEAAAAAAHDwPAOgAAAAAAAAACAAAIAABAAAAAAAAAAAA==